Experiment: 2L9J

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.120 mM [U-100% 15N] M2-1-1, 50 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4	93% H2O/7% D2O	150	6.8	ambient	298
2	3D 1H-15N NOESY	0.120 mM [U-100% 15N] M2-1-1, 50 mM sodium phosphate-2, 150 mM sodium chloride-3, 1 mM DTT-4	93% H2O/7% D2O	150	6.8	ambient	298
3	2D 1H-13C HSQC	0.1 mM [U-100% 13C] M2-1-5, 50 mM sodium phosphate-6, 150 mM sodium chloride-7, 1 mM DTT-8	100% D2O	150	6.8	ambient	298
4	3D HCCH-TOCSY	0.1 mM [U-100% 13C] M2-1-5, 50 mM sodium phosphate-6, 150 mM sodium chloride-7, 1 mM DTT-8	100% D2O	150	6.8	ambient	298
5	3D CCH-TOCSY	0.1 mM [U-100% 13C] M2-1-5, 50 mM sodium phosphate-6, 150 mM sodium chloride-7, 1 mM DTT-8	100% D2O	150	6.8	ambient	298
6	3D HCCH-TOCSY aromatic	0.1 mM [U-100% 13C] M2-1-5, 50 mM sodium phosphate-6, 150 mM sodium chloride-7, 1 mM DTT-8	100% D2O	150	6.8	ambient	298
7	3D 1H-13C NOESY	0.1 mM [U-100% 13C] M2-1-5, 50 mM sodium phosphate-6, 150 mM sodium chloride-7, 1 mM DTT-8	100% D2O	150	6.8	ambient	298
8	2D 1H-15N HSQC IPAP	0.2 mM [U-100% 15N] M2-1-9, 50 mM sodium phosphate-10, 150 mM sodium chloride-11, 1 mM DTT-12, 0.055 v/v c12e5-13, 0.017 v/v Hexanol-14	93% H2O/7% D2O	150	6.8	ambient	298
9	2D 1H-15N HSQC IPAP	0.12 mM [U-100% 15N] M2-1-15, 50 mM sodium phosphate-16, 150 mM sodium chloride-17, 1 mM DTT-18, 6 % acrylamide/bisacryamide-19	93% H2O/7% D2O	150	6.8	ambient	298
10	3D HNCO	0.120 mM [U-100% 13C; U-100% 15N] M2-1-20, 50 mM sodium phosphate-21, 150 mM sodium chloride-22, 1 mM DTT-23	93% H2O/7% D2O	150	6.8	ambient	298
11	3D HNCA	0.120 mM [U-100% 13C; U-100% 15N] M2-1-20, 50 mM sodium phosphate-21, 150 mM sodium chloride-22, 1 mM DTT-23	93% H2O/7% D2O	150	6.8	ambient	298
12	3D HNCACB	0.120 mM [U-100% 13C; U-100% 15N] M2-1-20, 50 mM sodium phosphate-21, 150 mM sodium chloride-22, 1 mM DTT-23	93% H2O/7% D2O	150	6.8	ambient	298
13	3D CBCA(CO)NH	0.120 mM [U-100% 13C; U-100% 15N] M2-1-20, 50 mM sodium phosphate-21, 150 mM sodium chloride-22, 1 mM DTT-23	93% H2O/7% D2O	150	6.8	ambient	298
14	2D HBCBCGCDHD	0.120 mM [U-100% 13C; U-100% 15N] M2-1-20, 50 mM sodium phosphate-21, 150 mM sodium chloride-22, 1 mM DTT-23	93% H2O/7% D2O	150	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800
3	Bruker	AVANCE	950

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	Sparky		Goddard
3	collection	TopSpin	2.1	Bruker Biospin
4	processing	TopSpin	2.1	Bruker Biospin
5	structure solution	CYANA	2.0	Guntert, Mumenthaler and Wuthrich
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	CYANA	2.0	Guntert, Mumenthaler and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.